N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide

C18H16N2O3S — CID 1302080

IUPACN-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C18H16N2O3S/c21-16(9-6-12-4-2-1-3-5-12)20-18(24)19-14-8-7-13-11-23-17(22)15(13)10-14/h1-5,7-8,10H,6,9,11H2,(H2,19,20,21,24)
InChIKeyNFEWLSJQKKWJHM-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.80
Rot. Bonds4

About N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide

N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide (PubChem CID 1302080) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide
PubChem CID1302080
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C18H16N2O3S/c21-16(9-6-12-4-2-1-3-5-12)20-18(24)19-14-8-7-13-11-23-17(22)15(13)10-14/h1-5,7-8,10H,6,9,11H2,(H2,19,20,21,24)
InChIKeyNFEWLSJQKKWJHM-UHFFFAOYSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide (CID 1302080) is N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is NFEWLSJQKKWJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-16(9-6-12-4-2-1-3-5-12)20-18(24)19-14-8-7-13-11-23-17(22)15(13)10-14/h1-5,7-8,10H,6,9,11H2,(H2,19,20,21,24).
What are the key properties of N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide?
N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 340.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-1H-2-benzofuran-5-yl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 1302080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).